Mixed quantum-classical simulations of the vibrational relaxation of photolyzed carbon monoxide in a hemoprotein
| العنوان: | Mixed quantum-classical simulations of the vibrational relaxation of photolyzed carbon monoxide in a hemoprotein |
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| المؤلفون: | Alexander Schubert, Cyril Falvo, Christoph Meier |
| المساهمون: | Théorie (LCAR), Laboratoire Collisions Agrégats Réactivité (LCAR), Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Moléculaires d'Orsay (ISMO), Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS), Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées |
| المصدر: | Journal of Chemical Physics Journal of Chemical Physics, American Institute of Physics, 2016, 145 (5), pp.054108. ⟨10.1063/1.4959859⟩ |
| بيانات النشر: | HAL CCSD, 2016. |
| سنة النشر: | 2016 |
| مصطلحات موضوعية: | Hemeproteins, Histidine Kinase, Dephasing, Degrees of freedom (physics and chemistry), General Physics and Astronomy, Surface hopping, Molecular Dynamics Simulation, 010402 general chemistry, 01 natural sciences, Vibration, Molecular dynamics, chemistry.chemical_compound, Bacterial Proteins, Computational chemistry, 0103 physical sciences, Vibrational energy relaxation, Physics::Chemical Physics, Physical and Theoretical Chemistry, ComputingMilieux_MISCELLANEOUS, Quantitative Biology::Biomolecules, Carbon Monoxide, Photolysis, 010304 chemical physics, Chemistry, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Chemical physics, Excited state, Relaxation (physics), Quantum Theory, Carbon monoxide |
| الوصف: | We present mixed quantum-classical simulations on relaxation and dephasing of vibrationally excited carbon monoxide within a protein environment. The methodology is based on a vibrational surface hopping approach treating the vibrational states of CO quantum mechanically, while all remaining degrees of freedom are described by means of classical molecular dynamics. The CO vibrational states form the “surfaces” for the classical trajectories of protein and solvent atoms. In return, environmentally induced non-adiabatic couplings between these states cause transitions describing the vibrational relaxation from first principles. The molecular dynamics simulation yields a detailed atomistic picture of the energy relaxation pathways, taking the molecular structure and dynamics of the protein and its solvent fully into account. Using the ultrafast photolysis of CO in the hemoprotein FixL as an example, we study the relaxation of vibrationally excited CO and evaluate the role of each of the FixL residues forming the heme pocket. |
| اللغة: | English |
| تدمد: | 0021-9606 1089-7690 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ca997a5f6a05d7582710b97046015c2Test https://hal.archives-ouvertes.fr/hal-01378639Test |
| رقم الانضمام: | edsair.doi.dedup.....5ca997a5f6a05d7582710b97046015c2 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 00219606 10897690 |
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